#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509449
loop_
_publ_author_name
'Yan, Li'
'Yue, Qi'
'Jia, Qin-Xiang'
'Lemercier, Gilles'
'Gao, En-Qing'
_publ_section_title
;
 Lanthanide Metal−Organic Frameworks Based on Octahedral Secondary
 Building Units: Rare Net Topology and Luminescence
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2984
_journal_paper_doi               10.1021/cg9000736
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C63 H71 Eu2 N7 O27 S3'
_chemical_formula_weight         1758.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.8041(14)
_cell_length_b                   14.8602(6)
_cell_length_c                   29.7740(12)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      2.24
_cell_volume                     15217.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92831
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.8133
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             7104
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The structure has a large volume fraction of solvent-accessible voids (31%
 of the unit cell volume) containing a number of residual electron density
 peaks attributable to lattice solvent molecules (water and DMF), which 
 were heavily disordered and could not be satisfactorily refined to
 a reasonable disorder model even using the data collected at low temperature
 (123 K). Given that the refinement of the metal-organic coordination
 framework is essentially uninfluenced by the presence of the disordered
 solvent, the SQUEEZE routine in the PLATON software package [A.L. Spek,
 J. Appl. Crystallogr. 2003, 36, 7-13.] was applied to subtract the
 diffraction contribution from the solvent molecules.
;
_refine_diff_density_max         2.565
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         14937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0839P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                11242
_reflns_number_total             14937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9000736sup3.cif
_cod_data_source_block           Eu123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4509449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Eu1 Eu 0.209651(8) 0.596897(19) 0.358952(9) 0.01728(9) Uani 1 1 d .
Eu2 Eu 0.087049(8) 0.553416(19) 0.343792(9) 0.01858(9) Uani 1 1 d .
S1 S 0.09373(5) 0.48043(14) 0.09196(5) 0.0382(4) Uani 1 1 d .
S2 S 0.20479(5) 1.06166(11) 0.35285(7) 0.0379(4) Uani 1 1 d .
S3 S 0.40547(5) 0.32681(12) 0.40418(5) 0.0347(4) Uani 1 1 d .
C1 C 0.14195(17) 0.5905(4) 0.2609(2) 0.0269(13) Uani 1 1 d .
C2 C 0.14447(17) 0.5902(4) 0.2110(2) 0.0281(13) Uani 1 1 d .
C3 C 0.11694(17) 0.5459(4) 0.1805(2) 0.0281(14) Uani 1 1 d .
H3A H 0.0950 0.5182 0.1903 0.034 Uiso 1 1 calc R
C4 C 0.17572(17) 0.6328(5) 0.1945(2) 0.0319(15) Uani 1 1 d .
H4A H 0.1947 0.6635 0.2153 0.038 Uiso 1 1 calc R
C5 C 0.12212(16) 0.5429(4) 0.1353(2) 0.0257(13) Uani 1 1 d .
C6 C 0.17954(17) 0.6314(5) 0.1497(2) 0.0314(15) Uani 1 1 d .
H6A H 0.2002 0.6631 0.1392 0.038 Uiso 1 1 calc R
C7 C 0.15278(18) 0.5829(4) 0.1194(2) 0.0291(14) Uani 1 1 d .
C8 C 0.15425(18) 0.5638(4) 0.0710(2) 0.0280(14) Uani 1 1 d .
C9 C 0.12409(17) 0.5075(5) 0.0518(2) 0.0304(14) Uani 1 1 d .
C10 C 0.18278(17) 0.5894(4) 0.0452(2) 0.0274(13) Uani 1 1 d .
H10A H 0.2031 0.6293 0.0573 0.033 Uiso 1 1 calc R
C11 C 0.12161(17) 0.4756(5) 0.0082(2) 0.0298(14) Uani 1 1 d .
H11A H 0.1002 0.4396 -0.0048 0.036 Uiso 1 1 calc R
C12 C 0.18070(17) 0.5553(4) 0.0021(2) 0.0278(13) Uani 1 1 d .
H12A H 0.2001 0.5718 -0.0157 0.033 Uiso 1 1 calc R
C13 C 0.15094(16) 0.4971(4) -0.01652(18) 0.0239(13) Uani 1 1 d .
C14 C 0.15254(17) 0.4541(4) -0.06168(18) 0.0230(12) Uani 1 1 d .
C15 C 0.13099(18) 0.7466(4) 0.35215(19) 0.0259(13) Uani 1 1 d .
C16 C 0.13256(19) 0.8477(4) 0.3511(2) 0.0318(14) Uani 1 1 d .
C17 C 0.0978(2) 0.8940(6) 0.3477(3) 0.060(2) Uani 1 1 d .
H17A H 0.0741 0.8612 0.3446 0.071 Uiso 1 1 calc R
C18 C 0.16707(19) 0.8926(4) 0.3533(2) 0.0319(14) Uani 1 1 d .
H18A H 0.1912 0.8617 0.3552 0.038 Uiso 1 1 calc R
C19 C 0.0967(2) 0.9879(5) 0.3487(3) 0.066(3) Uani 1 1 d .
H19A H 0.0728 1.0191 0.3483 0.079 Uiso 1 1 calc R
C20 C 0.16492(18) 0.9880(4) 0.3526(2) 0.0327(15) Uani 1 1 d .
C21 C 0.1309(2) 1.0337(5) 0.3504(3) 0.0423(18) Uani 1 1 d .
C22 C 0.13625(19) 1.1346(5) 0.3512(3) 0.0432(18) Uani 1 1 d .
C23 C 0.1089(2) 1.1992(5) 0.3508(3) 0.060(2) Uani 1 1 d .
H23A H 0.0824 1.1839 0.3505 0.072 Uiso 1 1 calc R
C24 C 0.17508(18) 1.1563(4) 0.3540(2) 0.0305(14) Uani 1 1 d .
C25 C 0.1204(2) 1.2869(5) 0.3508(3) 0.052(2) Uani 1 1 d .
H25A H 0.1013 1.3330 0.3493 0.062 Uiso 1 1 calc R
C26 C 0.1881(2) 1.2460(4) 0.3557(2) 0.0343(15) Uani 1 1 d .
H26A H 0.2149 1.2609 0.3587 0.041 Uiso 1 1 calc R
C27 C 0.15946(17) 1.3110(4) 0.3529(2) 0.0262(13) Uani 1 1 d .
C28 C 0.16990(16) 1.4098(4) 0.35179(19) 0.0215(12) Uani 1 1 d .
C29 C 0.27817(17) 0.5136(4) 0.3417(2) 0.0295(14) Uani 1 1 d .
C30 C 0.31243(17) 0.4555(4) 0.3343(2) 0.0308(14) Uani 1 1 d .
C31 C 0.33802(17) 0.4254(4) 0.3716(2) 0.0270(13) Uani 1 1 d .
H31A H 0.3347 0.4413 0.4016 0.032 Uiso 1 1 calc R
C32 C 0.31724(18) 0.4318(4) 0.2905(2) 0.0328(15) Uani 1 1 d .
H32A H 0.2991 0.4526 0.2655 0.039 Uiso 1 1 calc R
C33 C 0.36870(17) 0.3710(4) 0.3632(2) 0.0301(14) Uani 1 1 d .
C34 C 0.34803(19) 0.3782(5) 0.2826(2) 0.0370(16) Uani 1 1 d .
H34A H 0.3510 0.3623 0.2524 0.044 Uiso 1 1 calc R
C35 C 0.37453(17) 0.3480(4) 0.3192(2) 0.0274(13) Uani 1 1 d .
C36 C 0.40971(16) 0.2916(4) 0.3195(2) 0.0265(13) Uani 1 1 d .
C37 C 0.42878(17) 0.2755(4) 0.36234(19) 0.0268(13) Uani 1 1 d .
C38 C 0.42328(17) 0.2550(4) 0.28206(19) 0.0256(13) Uani 1 1 d .
H38A H 0.4097 0.2643 0.2522 0.031 Uiso 1 1 calc R
C39 C 0.46266(17) 0.2242(4) 0.3704(2) 0.0273(13) Uani 1 1 d .
H39A H 0.4756 0.2138 0.4004 0.033 Uiso 1 1 calc R
C40 C 0.45693(16) 0.2047(4) 0.2891(2) 0.0250(13) Uani 1 1 d .
H40A H 0.4668 0.1803 0.2637 0.030 Uiso 1 1 calc R
C41 C 0.47681(16) 0.1890(4) 0.3329(2) 0.0267(13) Uani 1 1 d .
C42 C 0.51375(16) 0.1368(4) 0.33924(19) 0.0224(12) Uani 1 1 d .
C43 C 0.0416(2) 0.4358(5) 0.4187(2) 0.0375(16) Uani 1 1 d .
H43A H 0.0220 0.4806 0.4175 0.045 Uiso 1 1 calc R
C44 C 0.0157(3) 0.3731(8) 0.4822(3) 0.089(4) Uani 1 1 d .
H44A H -0.0039 0.4203 0.4744 0.134 Uiso 1 1 calc R
H44B H 0.0290 0.3825 0.5133 0.134 Uiso 1 1 calc R
H44C H 0.0029 0.3141 0.4800 0.134 Uiso 1 1 calc R
C45 C 0.0742(3) 0.3069(7) 0.4559(4) 0.085(3) Uani 1 1 d .
H45A H 0.0958 0.3274 0.4409 0.128 Uiso 1 1 calc R
H45B H 0.0636 0.2509 0.4417 0.128 Uiso 1 1 calc R
H45C H 0.0837 0.2963 0.4882 0.128 Uiso 1 1 calc R
C46 C 0.04689(18) 0.4376(4) 0.2523(2) 0.0315(14) Uani 1 1 d .
H46A H 0.0370 0.4951 0.2426 0.038 Uiso 1 1 calc R
C47 C 0.0236(3) 0.3819(6) 0.1762(3) 0.074(2) Uani 1 1 d .
H47A H 0.0154 0.4445 0.1706 0.111 Uiso 1 1 calc R
H47B H 0.0007 0.3426 0.1714 0.111 Uiso 1 1 calc R
H47C H 0.0415 0.3648 0.1552 0.111 Uiso 1 1 calc R
C48 C 0.0585(3) 0.2845(6) 0.2367(3) 0.074(2) Uani 1 1 d .
H48A H 0.0633 0.2819 0.2699 0.111 Uiso 1 1 calc R
H48B H 0.0830 0.2745 0.2248 0.111 Uiso 1 1 calc R
H48C H 0.0398 0.2377 0.2250 0.111 Uiso 1 1 calc R
C49 C 0.2538(2) 0.7451(7) 0.2962(3) 0.061(2) Uani 1 1 d .
H49A H 0.2496 0.7016 0.2726 0.073 Uiso 1 1 calc R
C50 C 0.2898(5) 0.8284(11) 0.2458(4) 0.149(7) Uani 1 1 d .
H50A H 0.2792 0.7812 0.2245 0.224 Uiso 1 1 calc R
H50B H 0.3182 0.8240 0.2514 0.224 Uiso 1 1 calc R
H50C H 0.2822 0.8875 0.2328 0.224 Uiso 1 1 calc R
C51 C 0.2838(3) 0.8834(6) 0.3230(5) 0.101(4) Uani 1 1 d .
H51A H 0.2701 0.8696 0.3485 0.152 Uiso 1 1 calc R
H51B H 0.2758 0.9428 0.3107 0.152 Uiso 1 1 calc R
H51C H 0.3119 0.8835 0.3335 0.152 Uiso 1 1 calc R
C52 C 0.2716(3) 0.6938(8) 0.4404(5) 0.102(4) Uani 1 1 d .
H52A H 0.2870 0.6407 0.4421 0.122 Uiso 1 1 calc R
C53 C 0.2641(6) 0.8462(9) 0.4591(5) 0.153(5) Uani 1 1 d .
H53A H 0.2374 0.8278 0.4475 0.229 Uiso 1 1 calc R
H53B H 0.2728 0.8905 0.4384 0.229 Uiso 1 1 calc R
H53C H 0.2651 0.8730 0.4893 0.229 Uiso 1 1 calc R
C54 C 0.3263(6) 0.7558(9) 0.4950(5) 0.153(5) Uani 1 1 d .
H54A H 0.3241 0.7821 0.5246 0.229 Uiso 1 1 calc R
H54B H 0.3480 0.7840 0.4828 0.229 Uiso 1 1 calc R
H54C H 0.3310 0.6909 0.4984 0.229 Uiso 1 1 calc R
N1 N 0.04287(18) 0.3728(4) 0.22207(19) 0.0424(15) Uani 1 1 d .
N2 N 0.0435(2) 0.3765(5) 0.4512(2) 0.0519(17) Uani 1 1 d .
N3 N 0.27468(19) 0.8174(5) 0.2886(3) 0.0587(19) Uani 1 1 d .
N4 N 0.2882(3) 0.7719(8) 0.4620(4) 0.118(4) Uani 1 1 d .
O1 O 0.10953(12) 0.5758(3) 0.27232(13) 0.0310(10) Uani 1 1 d .
O2 O 0.17323(13) 0.6054(3) 0.28671(14) 0.0362(11) Uani 1 1 d .
O3 O 0.05567(13) 0.5194(4) 0.08043(16) 0.0554(16) Uani 1 1 d .
O4 O 0.09600(17) 0.3864(4) 0.10184(18) 0.0564(15) Uani 1 1 d .
O5 O 0.12097(12) 0.4231(3) -0.08251(13) 0.0276(9) Uani 1 1 d .
O6 O 0.18501(11) 0.4520(3) -0.07494(13) 0.0261(9) Uani 1 1 d .
O7 O 0.09870(12) 0.7095(3) 0.34068(14) 0.0300(10) Uani 1 1 d .
O8 O 0.16280(13) 0.7071(3) 0.36403(15) 0.0365(11) Uani 1 1 d .
O9 O 0.21975(16) 1.0590(4) 0.3096(2) 0.0595(15) Uani 1 1 d .
O10 O 0.23190(15) 1.0531(3) 0.3935(2) 0.0577(16) Uani 1 1 d .
O11 O 0.14280(11) 1.4664(3) 0.34766(14) 0.0279(9) Uani 1 1 d .
O12 O 0.20468(12) 1.4314(3) 0.35428(16) 0.0329(10) Uani 1 1 d .
O13 O 0.27456(11) 0.5343(3) 0.38216(14) 0.0303(10) Uani 1 1 d .
O14 O 0.25474(13) 0.5384(3) 0.30809(15) 0.0362(11) Uani 1 1 d .
O15 O 0.42923(14) 0.3980(4) 0.42671(17) 0.0502(14) Uani 1 1 d .
O16 O 0.39037(15) 0.2612(4) 0.43257(16) 0.0518(14) Uani 1 1 d .
O17 O 0.53303(11) 0.1271(3) 0.37809(13) 0.0281(9) Uani 1 1 d .
O18 O 0.52458(11) 0.1019(3) 0.30441(14) 0.0268(9) Uani 1 1 d .
O19 O 0.06294(13) 0.4389(3) 0.38957(16) 0.0379(11) Uani 1 1 d .
O20 O 0.06225(13) 0.4305(3) 0.29195(16) 0.0342(11) Uani 1 1 d .
O21 O 0.24002(13) 0.6907(3) 0.42067(16) 0.0418(12) Uani 1 1 d .
O22 O 0.23994(14) 0.7294(3) 0.32953(18) 0.0453(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Eu1 O8 74.60(16) . .
O2 Eu1 O6 124.56(15) . 6_566
O8 Eu1 O6 79.44(14) . 6_566
O2 Eu1 O21 141.67(17) . .
O8 Eu1 O21 76.97(17) . .
O6 Eu1 O21 73.62(15) 6_566 .
O2 Eu1 O13 129.16(15) . .
O8 Eu1 O13 150.97(16) . .
O6 Eu1 O13 94.85(14) 6_566 .
O21 Eu1 O13 74.12(15) . .
O2 Eu1 O22 80.20(17) . .
O8 Eu1 O22 78.61(16) . .
O6 Eu1 O22 140.24(16) 6_566 .
O21 Eu1 O22 69.36(18) . .
O13 Eu1 O22 88.69(16) . .
O2 Eu1 O12 88.76(16) . 1_545
O8 Eu1 O12 131.29(15) . 1_545
O6 Eu1 O12 73.21(14) 6_566 1_545
O21 Eu1 O12 129.51(16) . 1_545
O13 Eu1 O12 71.97(14) . 1_545
O22 Eu1 O12 143.96(15) . 1_545
O2 Eu1 O14 76.25(15) . .
O8 Eu1 O14 142.55(14) . .
O6 Eu1 O14 137.33(14) 6_566 .
O21 Eu1 O14 114.79(16) . .
O13 Eu1 O14 53.09(14) . .
O22 Eu1 O14 73.68(15) . .
O12 Eu1 O14 70.38(15) 1_545 .
O2 Eu1 O11 68.22(14) . 1_545
O8 Eu1 O11 85.62(14) . 1_545
O6 Eu1 O11 61.62(12) 6_566 1_545
O21 Eu1 O11 134.23(14) . 1_545
O13 Eu1 O11 116.89(13) . 1_545
O22 Eu1 O11 147.50(15) . 1_545
O12 Eu1 O11 45.96(12) 1_545 1_545
O14 Eu1 O11 104.77(14) . 1_545
O2 Eu1 C28 79.08(16) . 1_545
O8 Eu1 C28 108.99(15) . 1_545
O6 Eu1 C28 64.47(15) 6_566 1_545
O21 Eu1 C28 135.12(16) . 1_545
O13 Eu1 C28 93.55(14) . 1_545
O22 Eu1 C28 154.95(16) . 1_545
O12 Eu1 C28 22.35(14) 1_545 1_545
O14 Eu1 C28 87.79(15) . 1_545
O11 Eu1 C28 23.67(12) 1_545 1_545
O2 Eu1 Eu2 61.08(11) . .
O8 Eu1 Eu2 54.27(12) . .
O6 Eu1 Eu2 63.91(9) 6_566 .
O21 Eu1 Eu2 118.77(11) . .
O13 Eu1 Eu2 146.94(11) . .
O22 Eu1 Eu2 124.03(12) . .
O12 Eu1 Eu2 77.47(10) 1_545 .
O14 Eu1 Eu2 126.41(11) . .
O11 Eu1 Eu2 31.51(7) 1_545 .
C28 Eu1 Eu2 55.15(10) 1_545 .
O11 Eu2 O5 74.92(14) 1_545 6_566
O11 Eu2 O7 113.74(15) 1_545 .
O5 Eu2 O7 79.98(14) 6_566 .
O11 Eu2 O1 74.79(14) 1_545 .
O5 Eu2 O1 128.39(14) 6_566 .
O7 Eu2 O1 75.37(15) . .
O11 Eu2 O19 86.52(15) 1_545 .
O5 Eu2 O19 75.27(15) 6_566 .
O7 Eu2 O19 142.49(16) . .
O1 Eu2 O19 142.04(16) . .
O11 Eu2 O18 150.90(14) 1_545 3_455
O5 Eu2 O18 133.94(14) 6_566 3_455
O7 Eu2 O18 80.51(14) . 3_455
O1 Eu2 O18 85.39(14) . 3_455
O19 Eu2 O18 96.87(15) . 3_455
O11 Eu2 O20 80.08(14) 1_545 .
O5 Eu2 O20 140.59(15) 6_566 .
O7 Eu2 O20 138.69(14) . .
O1 Eu2 O20 71.19(16) . .
O19 Eu2 O20 73.24(16) . .
O18 Eu2 O20 73.38(14) 3_455 .
O11 Eu2 O17 153.04(14) 1_545 3_455
O5 Eu2 O17 81.77(13) 6_566 3_455
O7 Eu2 O17 74.47(15) . 3_455
O1 Eu2 O17 131.52(13) . 3_455
O19 Eu2 O17 74.46(15) . 3_455
O18 Eu2 O17 52.86(13) 3_455 3_455
O20 Eu2 O17 111.39(14) . 3_455
O11 Eu2 C42 172.17(16) 1_545 3_455
O5 Eu2 C42 107.51(15) 6_566 3_455
O7 Eu2 C42 74.10(16) . 3_455
O1 Eu2 C42 108.15(15) . 3_455
O19 Eu2 C42 86.94(16) . 3_455
O18 Eu2 C42 26.59(14) 3_455 3_455
O20 Eu2 C42 93.90(16) . 3_455
O17 Eu2 C42 26.39(14) 3_455 3_455
O11 Eu2 Eu1 42.65(10) 1_545 .
O5 Eu2 Eu1 61.86(10) 6_566 .
O7 Eu2 Eu1 71.36(10) . .
O1 Eu2 Eu1 67.47(10) . .
O19 Eu2 Eu1 118.41(11) . .
O18 Eu2 Eu1 144.72(10) 3_455 .
O20 Eu2 Eu1 115.30(10) . .
O17 Eu2 Eu1 133.31(10) 3_455 .
C42 Eu2 Eu1 145.12(12) 3_455 .
O4 S1 O3 117.6(4) . .
O4 S1 C9 110.1(3) . .
O3 S1 C9 111.8(3) . .
O4 S1 C5 110.9(3) . .
O3 S1 C5 110.8(3) . .
C9 S1 C5 92.9(3) . .
O10 S2 O9 117.9(4) . .
O10 S2 C24 111.8(3) . .
O9 S2 C24 109.3(3) . .
O10 S2 C20 111.5(3) . .
O9 S2 C20 111.4(3) . .
C24 S2 C20 91.8(3) . .
O16 S3 O15 117.2(3) . .
O16 S3 C33 111.6(3) . .
O15 S3 C33 110.7(3) . .
O16 S3 C37 111.8(3) . .
O15 S3 C37 110.7(3) . .
C33 S3 C37 92.1(3) . .
O1 C1 O2 127.0(6) . .
O1 C1 C2 117.5(5) . .
O2 C1 C2 115.5(5) . .
C3 C2 C4 118.6(6) . .
C3 C2 C1 120.8(6) . .
C4 C2 C1 120.5(5) . .
C2 C3 C5 118.2(6) . .
C2 C3 H3A 120.9 . .
C5 C3 H3A 120.9 . .
C6 C4 C2 122.1(6) . .
C6 C4 H4A 118.9 . .
C2 C4 H4A 118.9 . .
C7 C5 C3 123.2(5) . .
C7 C5 S1 110.8(4) . .
C3 C5 S1 125.8(5) . .
C4 C6 C7 119.1(6) . .
C4 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C5 C7 C6 118.7(6) . .
C5 C7 C8 113.6(5) . .
C6 C7 C8 127.7(6) . .
C9 C8 C10 119.5(5) . .
C9 C8 C7 112.2(5) . .
C10 C8 C7 128.1(6) . .
C11 C9 C8 122.0(6) . .
C11 C9 S1 127.4(5) . .
C8 C9 S1 110.5(5) . .
C12 C10 C8 118.2(6) . .
C12 C10 H10A 120.9 . .
C8 C10 H10A 120.9 . .
C9 C11 C13 118.6(6) . .
C9 C11 H11A 120.7 . .
C13 C11 H11A 120.7 . .
C10 C12 C13 121.9(6) . .
C10 C12 H12A 119.0 . .
C13 C12 H12A 119.0 . .
C11 C13 C12 119.7(5) . .
C11 C13 C14 120.7(5) . .
C12 C13 C14 119.5(5) . .
O6 C14 O5 126.5(5) . .
O6 C14 C13 116.9(5) . .
O5 C14 C13 116.6(5) . .
O7 C15 O8 126.0(5) . .
O7 C15 C16 117.9(5) . .
O8 C15 C16 116.0(6) . .
C18 C16 C17 120.9(6) . .
C18 C16 C15 121.4(6) . .
C17 C16 C15 117.6(6) . .
C16 C17 C19 121.4(8) . .
C16 C17 H17A 119.3 . .
C19 C17 H17A 119.3 . .
C16 C18 C20 116.3(6) . .
C16 C18 H18A 121.9 . .
C20 C18 H18A 121.9 . .
C21 C19 C17 118.2(7) . .
C21 C19 H19A 120.9 . .
C17 C19 H19A 120.9 . .
C21 C20 C18 123.0(6) . .
C21 C20 S2 111.6(5) . .
C18 C20 S2 125.4(5) . .
C20 C21 C19 120.1(7) . .
C20 C21 C22 113.1(6) . .
C19 C21 C22 126.8(6) . .
C23 C22 C24 121.2(7) . .
C23 C22 C21 128.3(6) . .
C24 C22 C21 110.5(6) . .
C22 C23 C25 118.3(7) . .
C22 C23 H23A 120.9 . .
C25 C23 H23A 120.9 . .
C22 C24 C26 122.1(6) . .
C22 C24 S2 112.8(5) . .
C26 C24 S2 125.0(5) . .
C23 C25 C27 121.8(7) . .
C23 C25 H25A 119.1 . .
C27 C25 H25A 119.1 . .
C27 C26 C24 115.8(6) . .
C27 C26 H26A 122.1 . .
C24 C26 H26A 122.1 . .
C26 C27 C25 120.8(6) . .
C26 C27 C28 120.4(5) . .
C25 C27 C28 118.8(5) . .
O12 C28 O11 122.9(5) . .
O12 C28 C27 118.9(5) . .
O11 C28 C27 118.2(5) . .
O12 C28 Eu1 49.0(3) . 1_565
O11 C28 Eu1 74.1(3) . 1_565
C27 C28 Eu1 167.1(4) . 1_565
O14 C29 O13 122.9(6) . .
O14 C29 C30 119.1(6) . .
O13 C29 C30 118.0(5) . .
C31 C30 C32 121.1(6) . .
C31 C30 C29 119.5(6) . .
C32 C30 C29 119.5(5) . .
C30 C31 C33 117.5(6) . .
C30 C31 H31A 121.3 . .
C33 C31 H31A 121.3 . .
C34 C32 C30 120.9(6) . .
C34 C32 H32A 119.5 . .
C30 C32 H32A 119.5 . .
C31 C33 C35 122.3(6) . .
C31 C33 S3 126.2(5) . .
C35 C33 S3 111.4(4) . .
C32 C34 C35 119.4(6) . .
C32 C34 H34A 120.3 . .
C35 C34 H34A 120.3 . .
C34 C35 C33 118.8(5) . .
C34 C35 C36 129.4(6) . .
C33 C35 C36 111.8(5) . .
C37 C36 C38 120.3(5) . .
C37 C36 C35 112.8(5) . .
C38 C36 C35 126.8(5) . .
C36 C37 C39 122.3(5) . .
C36 C37 S3 111.9(4) . .
C39 C37 S3 125.8(5) . .
C40 C38 C36 118.4(5) . .
C40 C38 H38A 120.8 . .
C36 C38 H38A 120.8 . .
C41 C39 C37 117.6(5) . .
C41 C39 H39A 121.2 . .
C37 C39 H39A 121.2 . .
C38 C40 C41 121.3(5) . .
C38 C40 H40A 119.3 . .
C41 C40 H40A 119.3 . .
C39 C41 C40 120.0(5) . .
C39 C41 C42 120.0(5) . .
C40 C41 C42 119.9(5) . .
O17 C42 O18 121.6(5) . .
O17 C42 C41 120.4(5) . .
O18 C42 C41 118.0(5) . .
O17 C42 Eu2 63.5(3) . 3_545
O18 C42 Eu2 58.7(3) . 3_545
C41 C42 Eu2 172.8(4) . 3_545
O19 C43 N2 125.8(7) . .
O19 C43 H43A 117.1 . .
N2 C43 H43A 117.1 . .
N2 C44 H44A 109.5 . .
N2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N2 C45 H45A 109.5 . .
N2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
O20 C46 N1 125.8(6) . .
O20 C46 H46A 117.1 . .
N1 C46 H46A 117.1 . .
N1 C47 H47A 109.5 . .
N1 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N1 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N1 C48 H48A 109.5 . .
N1 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N1 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O22 C49 N3 126.9(9) . .
O22 C49 H49A 116.6 . .
N3 C49 H49A 116.6 . .
N3 C50 H50A 109.5 . .
N3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N3 C51 H51A 109.5 . .
N3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O21 C52 N4 123.7(11) . .
O21 C52 H52A 118.2 . .
N4 C52 H52A 118.2 . .
N4 C53 H53A 109.5 . .
N4 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N4 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N4 C54 H54A 109.5 . .
N4 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N4 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C46 N1 C47 124.8(7) . .
C46 N1 C48 117.3(6) . .
C47 N1 C48 117.8(6) . .
C43 N2 C44 122.6(8) . .
C43 N2 C45 119.7(7) . .
C44 N2 C45 117.6(7) . .
C49 N3 C51 120.1(8) . .
C49 N3 C50 121.1(10) . .
C51 N3 C50 118.8(9) . .
C53 N4 C52 115.3(11) . .
C53 N4 C54 128.2(11) . .
C52 N4 C54 114.6(12) . .
C1 O1 Eu2 134.2(4) . .
C1 O2 Eu1 149.0(4) . .
C14 O5 Eu2 132.7(4) . 6_565
C14 O6 Eu1 136.5(4) . 6_565
C15 O7 Eu2 125.1(4) . .
C15 O8 Eu1 154.8(4) . .
C28 O11 Eu2 171.2(4) . 1_565
C28 O11 Eu1 82.2(3) . 1_565
Eu2 O11 Eu1 105.84(14) 1_565 1_565
C28 O12 Eu1 108.6(4) . 1_565
C29 O13 Eu1 92.6(3) . .
C29 O14 Eu1 90.6(4) . .
C42 O17 Eu2 90.2(3) . 3_545
C42 O18 Eu2 94.8(3) . 3_545
C43 O19 Eu2 136.7(5) . .
C46 O20 Eu2 126.9(4) . .
C52 O21 Eu1 132.5(6) . .
C49 O22 Eu1 134.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.327(4) .
Eu1 O8 2.332(4) .
Eu1 O6 2.378(4) 6_566
Eu1 O21 2.417(5) .
Eu1 O13 2.443(4) .
Eu1 O22 2.457(4) .
Eu1 O12 2.468(4) 1_545
Eu1 O14 2.498(4) .
Eu1 O11 3.008(4) 1_545
Eu1 C28 3.098(6) 1_545
Eu1 Eu2 4.2708(4) .
Eu2 O11 2.320(4) 1_545
Eu2 O5 2.353(4) 6_566
Eu2 O7 2.358(4) .
Eu2 O1 2.400(4) .
Eu2 O19 2.409(4) .
Eu2 O18 2.417(4) 3_455
Eu2 O20 2.461(4) .
Eu2 O17 2.523(4) 3_455
Eu2 C42 2.820(6) 3_455
S1 O4 1.428(6) .
S1 O3 1.439(5) .
S1 C9 1.760(6) .
S1 C5 1.765(6) .
S2 O10 1.423(5) .
S2 O9 1.463(6) .
S2 C24 1.749(6) .
S2 C20 1.767(7) .
S3 O16 1.441(5) .
S3 O15 1.443(5) .
S3 C33 1.755(6) .
S3 C37 1.761(6) .
C1 O1 1.247(7) .
C1 O2 1.253(7) .
C1 C2 1.501(8) .
C2 C3 1.382(8) .
C2 C4 1.411(9) .
C3 C5 1.385(8) .
C3 H3A 0.9500 .
C4 C6 1.360(8) .
C4 H4A 0.9500 .
C5 C7 1.368(8) .
C6 C7 1.395(8) .
C6 H6A 0.9500 .
C7 C8 1.479(8) .
C8 C9 1.395(8) .
C8 C10 1.396(8) .
C9 C11 1.372(8) .
C10 C12 1.373(8) .
C10 H10A 0.9500 .
C11 C13 1.383(8) .
C11 H11A 0.9500 .
C12 C13 1.397(8) .
C12 H12A 0.9500 .
C13 C14 1.497(8) .
C14 O6 1.253(7) .
C14 O5 1.263(7) .
C15 O7 1.252(7) .
C15 O8 1.255(7) .
C15 C16 1.504(8) .
C16 C18 1.367(9) .
C16 C17 1.383(9) .
C17 C19 1.397(11) .
C17 H17A 0.9500 .
C18 C20 1.419(9) .
C18 H18A 0.9500 .
C19 C21 1.365(10) .
C19 H19A 0.9500 .
C20 C21 1.357(9) .
C21 C22 1.512(10) .
C22 C23 1.350(10) .
C22 C24 1.379(9) .
C23 C25 1.363(10) .
C23 H23A 0.9500 .
C24 C26 1.406(9) .
C25 C27 1.399(9) .
C25 H25A 0.9500 .
C26 C27 1.382(8) .
C26 H26A 0.9500 .
C27 C28 1.514(8) .
C28 O12 1.243(7) .
C28 O11 1.255(6) .
C28 Eu1 3.098(6) 1_565
C29 O14 1.245(7) .
C29 O13 1.269(7) .
C29 C30 1.516(8) .
C30 C31 1.386(8) .
C30 C32 1.386(9) .
C31 C33 1.392(8) .
C31 H31A 0.9500 .
C32 C34 1.384(8) .
C32 H32A 0.9500 .
C33 C35 1.397(8) .
C34 C35 1.391(9) .
C34 H34A 0.9500 .
C35 C36 1.482(8) .
C36 C37 1.365(8) .
C36 C38 1.388(8) .
C37 C39 1.393(8) .
C38 C40 1.378(8) .
C38 H38A 0.9500 .
C39 C41 1.389(8) .
C39 H39A 0.9500 .
C40 C41 1.399(8) .
C40 H40A 0.9500 .
C41 C42 1.489(8) .
C42 O17 1.254(7) .
C42 O18 1.267(7) .
C42 Eu2 2.820(6) 3_545
C43 O19 1.227(8) .
C43 N2 1.303(8) .
C43 H43A 0.9500 .
C44 N2 1.436(11) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N2 1.480(11) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 O20 1.223(7) .
C46 N1 1.311(8) .
C46 H46A 0.9500 .
C47 N1 1.433(10) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 N1 1.461(10) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 O22 1.191(9) .
C49 N3 1.335(10) .
C49 H49A 0.9500 .
C50 N3 1.460(12) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 N3 1.418(13) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 O21 1.166(12) .
C52 N4 1.407(13) .
C52 H52A 0.9500 .
C53 N4 1.382(16) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 N4 1.541(17) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O5 Eu2 2.353(4) 6_565
O6 Eu1 2.378(4) 6_565
O11 Eu2 2.320(4) 1_565
O11 Eu1 3.008(4) 1_565
O12 Eu1 2.468(4) 1_565
O17 Eu2 2.523(4) 3_545
O18 Eu2 2.417(4) 3_545
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.002 -0.008 -0.021 4686 1245 ' '
